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Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 1, the leading researchers in the field have collected eight different perspectives in the application of computational methods towards drug design to provide an up-to-date rendering of the current field. This volume covers a variety of topics from G protein-coupled receptors, to the use of cheminformatics and bioinformatics, computational tools such as Molecular Mechanics Poisson-Boltzmann Surface Area, protein-protein interactions, the use of computational methods on large biological data sets, various computational methods used to identify pharmaceutically relevant targets, and more.
Computational Strategies to Incorporate GPCR Complexity in Drug Design
Knowledge-Based Drug Repurposing: A Rational Approach Towards the Identification of Novel Medical Applications of Known Drugs
Tuning the Solvation Term in the MM-PBSA/GBSA Binding Affinity Predictions
Recent Advances in the Discovery and Development of Protein- Protein Interaction Modulators by Virtual Screening
Computational Design of Biological Systems: From Systems to Synthetic Biology
Considering the Medium when Studying Biologically Active Molecules: Motivation, Options and Challenges
A Novel Coarse-Grained Description of Protein Structure and Folding by UNRES Force Field and Discrete Nonlinear Schrödinger Equation
Computational Chemistry Strategies Tackling Function and Inhibition of Pharmaceutically Relevant Targets